BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

2,4-Dichlorobenzoic Acid

Graphical representations:

2,4-Dichlorobenzoic acid image

View large 3D structure

Molecular Formula: C7 H4 O2 Cl2

Natural Isotopic Abundance Mass: 191.01146

Mono-Isotopic Molecular Masses:

  • C12N14: 189.9588347926
  • C13N14: 196.9823186572
  • C12N15: 189.9588347926
  • C13N15: 196.9823186572

InChI String: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

canonical and isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2,4-dichlorobenzoic acid

PubChem Substance (SID):   111677810   10524594   17389393
PubChem Compound (CID):   5787
KEGG: Compound ID   C06670
CAS Registry IDs:   50-84-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 139572_ALDRICH   ChEBI CHEBI:30748   EPA DSSTox 32865   NMRShiftDB 20039607   NCGC NCGC00091214-01   ChemDB 5189219   NIST Chemistry WebBook 520726738   MMCD cq_03842   MDL MFCD00002414

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773